(2z)-2-[(4s,6r)-4-hydroxy-6-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile (C14H19NO7)

Structural Information

Molecular Formula

SMILES

C1[C@@H](C=C/C(=C/C#N)/[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O

InChI

InChI=1S/C14H19NO7/c15-4-3-7-1-2-8(17)5-9(7)21-14-13(20)12(19)11(18)10(6-16)22-14/h1-3,8-14,16-20H,5-6H2/b7-3-/t8-,9-,10-,11-,12+,13-,14-/m1/s1

InChIKey

UTHVFIKQCUKKQW-YIVVZXMPSA-N

Compound name

(2Z)-2-[(4S,6R)-4-hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	314.123426	168.2
[M+Na]+	336.105368	175.3
[M-H]-	312.108874	168.5
[M+NH4]+	331.149973	177.4
[M+K]+	352.079308	172.1
[M+H-H2O]+	296.113410	156.2
[M+HCOO]-	358.114351	176.3
[M+CH3COO]-	372.130001	206.2
[M+Na-2H]-	334.090816	167.0
[M]+	313.11560142	159.1
[M]-	313.11669858	159.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

314.123426

168.2

[M+Na]+

336.105368

175.3

[M-H]-

312.108874

168.5

[M+NH4]+

331.149973

177.4

[M+K]+

352.079308

172.1

[M+H-H2O]+

296.113410

156.2

[M+HCOO]-

358.114351

176.3

[M+CH3COO]-

372.130001

206.2

[M+Na-2H]-

334.090816

167.0

[M]+

313.11560142

159.1

[M]-

313.11669858

159.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(2z)-2-[(4s,6r)-4-hydroxy-6-[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe